Affiliation:
1. Department of Elementary Science Education, Kocaeli University, 41380, Umuttepe, Kocaeli, Turkey
Abstract
N-(2-Bromoethyl) succinimide (N2BES) is a compound with antidepressant pharmacological
properties. N-(2-Bromoethyl) succinimide was analyzed for its structural, electronical, vibrational,
topological, and biological properties. The molecular geometrical parameters such as bond lengths
(Å), bond angles (º), and dihedral angles (º) of N2BES and harmonic vibrational frequencies were investigated
using the density functional theory calculations with the B3LYP/6-311++G(d,p) level of
theory. Experimental vibrational frequencies of N2BES were recorded in the region of 4000–400 cm-1
(FT-IR) and 4000–100 cm-1 (FT-Raman) and compared with the theoretical frequencies on the basis of
potential energy distribution (PED) analysis. Frontier molecular orbitals (FMOs), global reactivity descriptors,
the density of states (DOS) properties, molecular electrostatic potential (MEP), natural bond
orbital (NBO) analysis, topological analysis of the reduced density gradient (RDG), localized orbital
locator (LOL), and bond critical points (BCP) for N2BES were investigated by theoretical calculations.
The experimental UV-Vis was measured within 200-500 nm and electronic transitions of absorption
wavelength (λ), excitation energies (E), oscillator strengths (f), and ethanol solvent were calculated.
In addition, the molecular docking study of the title molecule predicted its binding orientation
in the active site of the target serotonin 1A (5-HT1A) protein.
Publisher
Bentham Science Publishers Ltd.
Subject
Organic Chemistry,Biochemistry